Electron-impact ionization cross sections for diatomic molecules are calculated in a configuration-average distorted-wave method. Core bound orbitals for the molecular ion are calculated using a single-configuration self-consistent-field method based on a linear combination of Slater-type orbitals. The core bound orbitals are then transformed onto a two-dimensional (r,θ) numerical lattice from which a Hartree potential with local exchange is constructed. The single-particle Schrödinger equation is then solved for the valence bound orbital and continuum distorted-wave orbitals with S-matrix boundary conditions. Total cross section results for H2 and N2 are compared with those from semiempirical calculations and experimental measurements.
|Journal||Physical Review A (Atomic, Molecular, and Optical Physics)|
|Publication status||Published - 2007|
Pindzola, M. S., Robicheaux, F., Colgan, J., & Ballance, C. P. (2007). Electron-impact ionization of diatomic molecules using a configuration-average distorted-wave method. Physical Review A (Atomic, Molecular, and Optical Physics), 76(1). https://doi.org/10.1103/PhysRevA.76.012714